4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

C19H30N8O8 — CID 18495348

About 4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (PubChem CID 18495348) has the molecular formula C19H30N8O8 and a molecular weight of 498.50 g/mol. Its IUPAC name is 4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18495348
• Molecular Formula: C19H30N8O8
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.22
• IUPAC Name: 4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C19H30N8O8/c1-8(28)15(18(33)26-12(19(34)35)5-14(22)30)27-17(32)11(2-3-13(21)29)25-16(31)10(20)4-9-6-23-7-24-9/h6-8,10-12,15,28H,2-5,20H2,1H3,(H2,21,29)(H2,22,30)(H,23,24)(H,25,31)(H,26,33)(H,27,32)(H,34,35)
• InChIKey: OPKKHBBUOLDOBT-UHFFFAOYSA-N
• XLogP: -4.66
• TPSA: 285.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	-4.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (CID 18495348) is 4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is OPKKHBBUOLDOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8O8/c1-8(28)15(18(33)26-12(19(34)35)5-14(22)30)27-17(32)11(2-3-13(21)29)25-16(31)10(20)4-9-6-23-7-24-9/h6-8,10-12,15,28H,2-5,20H2,1H3,(H2,21,29)(H2,22,30)(H,23,24)(H,25,31)(H,26,33)(H,27,32)(H,34,35).

What are the key properties of 4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 498.50 g/mol, XLogP of -4.66, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18495348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).